7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C24H23N3O7 — CID 166138098

IUPAC7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)cn2-c1ccccc1
InChIInChI=1S/C24H23N3O7/c28-11-17-19(29)20(30)21(31)24(34-17)33-15-8-6-13(7-9-15)16-10-27(14-4-2-1-3-5-14)22-18(16)23(32)26-12-25-22/h1-10,12,17,19-21,24,28-31H,11H2,(H,25,26,32)/t17-,19-,20+,21-,24+/m1/s1
InChIKeyXMNQTUHMQCBWPH-MJALHYBGSA-N
MW465.46 g/mol
LogP0.56
Rot. Bonds5

About 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166138098) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID166138098
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)cn2-c1ccccc1
InChIInChI=1S/C24H23N3O7/c28-11-17-19(29)20(30)21(31)24(34-17)33-15-8-6-13(7-9-15)16-10-27(14-4-2-1-3-5-14)22-18(16)23(32)26-12-25-22/h1-10,12,17,19-21,24,28-31H,11H2,(H,25,26,32)/t17-,19-,20+,21-,24+/m1/s1
InChIKeyXMNQTUHMQCBWPH-MJALHYBGSA-N
XLogP0.56
TPSA150.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 155247476
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671191
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
CID 138555911
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-phenylpyrrol-2-yl)oxyoxane-3,4,5-triol
CID 174773100

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166138098) is 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)cn2-c1ccccc1.
What is the InChIKey of 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XMNQTUHMQCBWPH-MJALHYBGSA-N. The full InChI is InChI=1S/C24H23N3O7/c28-11-17-19(29)20(30)21(31)24(34-17)33-15-8-6-13(7-9-15)16-10-27(14-4-2-1-3-5-14)22-18(16)23(32)26-12-25-22/h1-10,12,17,19-21,24,28-31H,11H2,(H,25,26,32)/t17-,19-,20+,21-,24+/m1/s1.
What are the key properties of 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 465.46 g/mol, XLogP of 0.56, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166138098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).